9CVJ

Structure of rat nNOS R349A mutant heme domain bound with 4-methyl-6-(3-((methylamino)methyl)-5-(trifluoromethyl)phenyl)pyridin-2-amine dihydrochloride

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2023-02-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	48.962, 114.225, 163.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 1.790
R-factor	0.22
Rwork	0.218
R-free	0.26340
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.938
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.077	8.431
Rmeas	0.085	9.206
Rpim	0.034	3.630
Total number of observations	255801	15711
Number of reflections	43102	2567
<I/σ(I)>	8.8	0.3
Completeness [%]	98.6
Redundancy	5.9	6.1
CC(1/2)	0.999	0.411

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	278	20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH